CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04662 (4977)

Formula C₁₉H₂₆N₆O₂

MW 370.45

InChIKey NDUVSANREQEDRE-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.0537

PSA 108.12

MR 106.903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.38302

PM7_Total_Energy_ev -4392.17444

PM7_Electronic_Energy_ev -36592.66873

PM7_Dipole_Debye 2.09968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 407.81

PM7_COSMO_Volue_cubic_ang 456.81

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.1955

PM7_Electronigativity_ev 4.1955

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 2.224468627574877

OPENEYE_Name 2-[[[2-[[(1~{R})-1-(hydroxymethyl)propyl]amino]-9-isopropyl-purin-6-yl]amino]methyl]phenol

SMILES c1ccc(c(c1)CNc2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C)O

Canonical_SMILES CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO

InChI 1/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/f/h20,22H

InChI_3D 1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1

AuxInfo 1/1/N:12,13,14,16,1,2,3,4,15,17,5,18,6,19,8,7,10,9,11,24,20,25,22,21,23,27,26/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d7;s7;;;;;s6;s12;;s13s14;s16s17;d5s7;s9d11;d10s11;s5s9s18;s10s15;s11s19;s8;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;s26;s27;/rC:3.4672,1.9948,0;3.473,2.9948,0;2.6011,1.4948,0;2.604,3.5,0;2.4178,-1.0115,0;1.7321,2,0;.868,-.5079,0;1.7291,3.0051,0;.868,-1.515,0;;-.868,-1.5137,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.3665,-3.4907,0;-3.249,-1.892,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;.8645,3.5077,0;-2.2515,-.1586,0;3.8994,1.7435,0;3.9071,3.2429,0;2.6003,.9948,0;2.6069,4,0;2.9178,-1.0115,0;-4.68,-3.3761,0;-3.8132,-3.8749,0;-4.496,-4.0589,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-.433,1.25,0;-2.3816,-2.8908,0;.866,4.0077,0;-2.5021,.2741,0;

Duplicates DB04662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04662.sdf

Formula	C₁₉H₂₆N₆O₂
MW	370.45
InChIKey	NDUVSANREQEDRE-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.0537
PSA	108.12
MR	106.903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.38302
PM7_Total_Energy_ev	-4392.17444
PM7_Electronic_Energy_ev	-36592.66873
PM7_Dipole_Debye	2.09968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	407.81
PM7_COSMO_Volue_cubic_ang	456.81
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.1955
PM7_Electronigativity_ev	4.1955
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	2.224468627574877
OPENEYE_Name	2-[[[2-[[(1~{R})-1-(hydroxymethyl)propyl]amino]-9-isopropyl-purin-6-yl]amino]methyl]phenol
SMILES	c1ccc(c(c1)CNc2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C)O
Canonical_SMILES	CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO
InChI	1/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/f/h20,22H
InChI_3D	1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
AuxInfo	1/1/N:12,13,14,16,1,2,3,4,15,17,5,18,6,19,8,7,10,9,11,24,20,25,22,21,23,27,26/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d7;s7;;;;;s6;s12;;s13s14;s16s17;d5s7;s9d11;d10s11;s5s9s18;s10s15;s11s19;s8;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;s26;s27;/rC:3.4672,1.9948,0;3.473,2.9948,0;2.6011,1.4948,0;2.604,3.5,0;2.4178,-1.0115,0;1.7321,2,0;.868,-.5079,0;1.7291,3.0051,0;.868,-1.515,0;;-.868,-1.5137,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.3665,-3.4907,0;-3.249,-1.892,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;.8645,3.5077,0;-2.2515,-.1586,0;3.8994,1.7435,0;3.9071,3.2429,0;2.6003,.9948,0;2.6069,4,0;2.9178,-1.0115,0;-4.68,-3.3761,0;-3.8132,-3.8749,0;-4.496,-4.0589,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-.433,1.25,0;-2.3816,-2.8908,0;.866,4.0077,0;-2.5021,.2741,0;
Duplicates	DB04662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04662.sdf